21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]

C60H37N3S — CID 146615774

About 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]

21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] (PubChem CID 146615774) has the molecular formula C60H37N3S and a molecular weight of 832.04 g/mol. Its IUPAC name is 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene].

Molecular Properties

• Compound Name: 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
• PubChem CID: 146615774
• Molecular Formula: C60H37N3S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.27
• IUPAC Name: 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C60H37N3S/c1-4-17-38(18-5-1)41-23-16-24-42(33-41)53-37-54(63-59(62-53)40-21-8-3-9-22-40)43-31-32-45-46-36-52-47(35-48(46)58(61-55(45)34-43)39-19-6-2-7-20-39)44-25-10-11-26-49(44)60(52)50-27-12-14-29-56(50)64-57-30-15-13-28-51(57)60/h1-37H
• InChIKey: BTWMYCKZJCQCKC-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

The IUPAC name of 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] (CID 146615774) is 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene].

What is the SMILES notation for 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

The canonical SMILES for 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

The InChIKey is BTWMYCKZJCQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3S/c1-4-17-38(18-5-1)41-23-16-24-42(33-41)53-37-54(63-59(62-53)40-21-8-3-9-22-40)43-31-32-45-46-36-52-47(35-48(46)58(61-55(45)34-43)39-19-6-2-7-20-39)44-25-10-11-26-49(44)60(52)50-27-12-14-29-56(50)64-57-30-15-13-28-51(57)60/h1-37H.

What are the key properties of 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]?

21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] has a molecular weight of 832.04 g/mol, XLogP of 15.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene] is sourced from PubChem (CID 146615774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).